CID 120787

Barbituric acid, 1,3,5-tricyclohexyl-

Structural Information

Molecular Formula
C22H34N2O3
SMILES
C1CCC(CC1)C2C(=O)N(C(=O)N(C2=O)C3CCCCC3)C4CCCCC4
InChI
InChI=1S/C22H34N2O3/c25-20-19(16-10-4-1-5-11-16)21(26)24(18-14-8-3-9-15-18)22(27)23(20)17-12-6-2-7-13-17/h16-19H,1-15H2
InChIKey
QTTNFALEHFHMAW-UHFFFAOYSA-N
Compound name
1,3,5-tricyclohexyl-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

374.25696 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.264236 197.1
[M+Na]+ 397.246178 195.4
[M-H]- 373.249684 203.1
[M+NH4]+ 392.290783 204.4
[M+K]+ 413.220118 190.5
[M+H-H2O]+ 357.254220 184.7
[M+HCOO]- 419.255161 202.0
[M+CH3COO]- 433.270811 218.1
[M+Na-2H]- 395.231626 189.6
[M]+ 374.25641142 181.3
[M]- 374.25750858 181.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe